CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104695_p7 (4884)

Formula C₄₂H₅₃N₆O₆

MW 737.92

InChIKey XEUOUBOMTOILCG-MWJJZKTQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 107

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 110

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 5.1

logP 4.5738

PSA 175.36

MR 207.892

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.65578

PM7_Total_Energy_ev -8758.52123

PM7_Electronic_Energy_ev -108118.17713

PM7_Dipole_Debye 3.76182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.495

PM7_LUMO_Energy_ev -2.936

PM7_COSMO_Area_square_ang 716.02

PM7_COSMO_Volue_cubic_ang 938.44

PM7_Electron_Affinity_ev 2.936

PM7_Ionization_Energy_ev 11.495

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -7.2155

PM7_Electronigativity_ev 7.2155

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 6.082888217081435

OPENEYE_Name benzyl-[(1~{R},2~{R},3~{S})-3-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-1-[[(1~{S})-2-methyl-1-(2-pyridylmethylcarbamoyl)propyl]carbamoyl]-4-phenyl-butyl]ammonium

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccn2)C(C)C)[NH2+]Cc3ccccc3)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)C(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1

InChI 1/C42H52N6O6/c1-28(2)35(39(50)45-26-33-22-14-15-23-43-33)47-41(52)37(44-25-31-18-10-6-11-19-31)38(49)34(24-30-16-8-5-9-17-30)46-40(51)36(29(3)4)48-42(53)54-27-32-20-12-7-13-21-32/h5-23,28-29,34-38,44,49H,24-27H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/p+1/fC42H53N6O6/h44-48H/q+1

InChI_3D 1S/C42H52N6O6/c1-28(2)35(39(50)45-26-33-22-14-15-23-43-33)47-41(52)37(44-25-31-18-10-6-11-19-31)38(49)34(24-30-16-8-5-9-17-30)46-40(51)36(29(3)4)48-42(53)54-27-32-20-12-7-13-21-32/h5-23,28-29,34-38,44,49H,24-27H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/p+1/t34-,35-,36-,37+,38+/m0/s1

AuxInfo 1/1/N:28,29,30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,32,33,35,34,39,40,20,21,22,23,41,36,38,37,42,24,26,25,27,43,48,44,46,45,47,53,49,51,50,52,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;s10;s11;d12s13;d14s15;d16s17;d18;;;;;;;;;s20;s21;s22;s23;s24;s25;s26;s28s29s36;s30s31s38;s32;s37s41;d19s23;s24s35;s25s36;s26s41;s27s38;s33s37;d24;d25;d26;d27;s42;s27s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s44;s45;s46;s47;s48;s53;s48;/rC:.4648,-2.6084,0;10.6759,3.2469,0;3.337,-8.8452,0;1.3279,-3.1135,0;.4648,-1.6083,0;9.8128,3.752,0;10.6759,2.2469,0;4.2059,-8.3502,0;2.471,-8.3451,0;;-.8675,.4975,0;2.1999,-2.6134,0;1.3368,-1.1083,0;8.9408,3.252,0;9.8039,1.7469,0;4.2089,-7.345,0;2.4739,-7.3399,0;.8675,.4975,0;-.8675,1.5027,0;2.2088,-1.6083,0;8.9319,2.2469,0;3.3429,-6.8348,0;.8675,1.5027,0;3.467,1.995,0;5.832,1.622,0;4.5893,-1.9724,0;4.2163,-4.3373,0;4.7046,3.8574,0;6.0695,3.4874,0;6.4517,-3.2099,0;6.0816,-4.5749,0;3.7269,-.7378,0;8.0644,1.7494,0;3.3459,-5.8348,0;1.735,2.0001,0;4.3345,2.4925,0;6.3294,.7545,0;5.0868,-2.8399,0;5.202,2.9899,0;5.5842,-3.7074,0;4.5944,-.2404,0;5.4619,.2571,0;0,2.0104,0;2.6025,2.4976,0;4.832,1.625,0;5.0919,-1.1079,0;4.2193,-3.3373,0;7.1969,1.252,0;3.4641,.995,0;6.3345,2.4866,0;3.5893,-1.9694,0;5.0809,-4.8399,0;5.9594,-.6104,0;3.3488,-4.8348,0;.031,-2.8571,0;11.1097,3.4956,0;3.3355,-9.3452,0;1.3257,-3.6135,0;.0322,-1.3577,0;9.815,4.252,0;11.1085,1.9962,0;4.6379,-8.6021,0;2.0376,-8.5945,0;0,-.5,0;-1.3001,.2469,0;2.6314,-2.866,0;1.3368,-.6083,0;8.5093,3.5045,0;9.8039,1.2469,0;4.6434,-7.0976,0;2.0409,-7.0899,0;1.3001,.2469,0;-1.3012,1.7514,0;4.2708,3.6087,0;5.1383,4.1061,0;4.4559,4.2912,0;5.8208,3.9211,0;6.3183,3.0536,0;6.5033,3.7361,0;6.203,-2.7762,0;6.7004,-3.6437,0;6.8854,-2.9612,0;5.6479,-4.8236,0;6.5154,-4.3262,0;6.3304,-5.0086,0;3.9756,-1.1715,0;3.4782,-.304,0;7.8157,2.1832,0;8.3131,1.3157,0;3.8459,-5.8362,0;2.8459,-5.8333,0;1.9837,1.5664,0;1.4863,2.4339,0;4.0858,2.9262,0;6.5781,.3208,0;5.5205,-2.5912,0;5.4508,2.5562,0;5.1505,-3.9561,0;4.3457,.1934,0;5.2132,.6908,0;2.604,2.9976,0;4.5807,1.1927,0;5.5919,-1.1093,0;3.787,-3.0861,0;6.9482,1.6857,0;6.4594,-.6119,0;7.4456,.8182,0;

Duplicates CHEMBL104695_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104695_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104695_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104695_p7.sdf

Formula	C₄₂H₅₃N₆O₆
MW	737.92
InChIKey	XEUOUBOMTOILCG-MWJJZKTQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	107
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	110
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	5.1
logP	4.5738
PSA	175.36
MR	207.892
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.65578
PM7_Total_Energy_ev	-8758.52123
PM7_Electronic_Energy_ev	-108118.17713
PM7_Dipole_Debye	3.76182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.495
PM7_LUMO_Energy_ev	-2.936
PM7_COSMO_Area_square_ang	716.02
PM7_COSMO_Volue_cubic_ang	938.44
PM7_Electron_Affinity_ev	2.936
PM7_Ionization_Energy_ev	11.495
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-7.2155
PM7_Electronigativity_ev	7.2155
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	6.082888217081435
OPENEYE_Name	benzyl-[(1~{R},2~{R},3~{S})-3-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-1-[[(1~{S})-2-methyl-1-(2-pyridylmethylcarbamoyl)propyl]carbamoyl]-4-phenyl-butyl]ammonium
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccn2)C(C)C)[NH2+]Cc3ccccc3)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)C(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1
InChI	1/C42H52N6O6/c1-28(2)35(39(50)45-26-33-22-14-15-23-43-33)47-41(52)37(44-25-31-18-10-6-11-19-31)38(49)34(24-30-16-8-5-9-17-30)46-40(51)36(29(3)4)48-42(53)54-27-32-20-12-7-13-21-32/h5-23,28-29,34-38,44,49H,24-27H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/p+1/fC42H53N6O6/h44-48H/q+1
InChI_3D	1S/C42H52N6O6/c1-28(2)35(39(50)45-26-33-22-14-15-23-43-33)47-41(52)37(44-25-31-18-10-6-11-19-31)38(49)34(24-30-16-8-5-9-17-30)46-40(51)36(29(3)4)48-42(53)54-27-32-20-12-7-13-21-32/h5-23,28-29,34-38,44,49H,24-27H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/p+1/t34-,35-,36-,37+,38+/m0/s1
AuxInfo	1/1/N:28,29,30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,32,33,35,34,39,40,20,21,22,23,41,36,38,37,42,24,26,25,27,43,48,44,46,45,47,53,49,51,50,52,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;s10;s11;d12s13;d14s15;d16s17;d18;;;;;;;;;s20;s21;s22;s23;s24;s25;s26;s28s29s36;s30s31s38;s32;s37s41;d19s23;s24s35;s25s36;s26s41;s27s38;s33s37;d24;d25;d26;d27;s42;s27s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s44;s45;s46;s47;s48;s53;s48;/rC:.4648,-2.6084,0;10.6759,3.2469,0;3.337,-8.8452,0;1.3279,-3.1135,0;.4648,-1.6083,0;9.8128,3.752,0;10.6759,2.2469,0;4.2059,-8.3502,0;2.471,-8.3451,0;;-.8675,.4975,0;2.1999,-2.6134,0;1.3368,-1.1083,0;8.9408,3.252,0;9.8039,1.7469,0;4.2089,-7.345,0;2.4739,-7.3399,0;.8675,.4975,0;-.8675,1.5027,0;2.2088,-1.6083,0;8.9319,2.2469,0;3.3429,-6.8348,0;.8675,1.5027,0;3.467,1.995,0;5.832,1.622,0;4.5893,-1.9724,0;4.2163,-4.3373,0;4.7046,3.8574,0;6.0695,3.4874,0;6.4517,-3.2099,0;6.0816,-4.5749,0;3.7269,-.7378,0;8.0644,1.7494,0;3.3459,-5.8348,0;1.735,2.0001,0;4.3345,2.4925,0;6.3294,.7545,0;5.0868,-2.8399,0;5.202,2.9899,0;5.5842,-3.7074,0;4.5944,-.2404,0;5.4619,.2571,0;0,2.0104,0;2.6025,2.4976,0;4.832,1.625,0;5.0919,-1.1079,0;4.2193,-3.3373,0;7.1969,1.252,0;3.4641,.995,0;6.3345,2.4866,0;3.5893,-1.9694,0;5.0809,-4.8399,0;5.9594,-.6104,0;3.3488,-4.8348,0;.031,-2.8571,0;11.1097,3.4956,0;3.3355,-9.3452,0;1.3257,-3.6135,0;.0322,-1.3577,0;9.815,4.252,0;11.1085,1.9962,0;4.6379,-8.6021,0;2.0376,-8.5945,0;0,-.5,0;-1.3001,.2469,0;2.6314,-2.866,0;1.3368,-.6083,0;8.5093,3.5045,0;9.8039,1.2469,0;4.6434,-7.0976,0;2.0409,-7.0899,0;1.3001,.2469,0;-1.3012,1.7514,0;4.2708,3.6087,0;5.1383,4.1061,0;4.4559,4.2912,0;5.8208,3.9211,0;6.3183,3.0536,0;6.5033,3.7361,0;6.203,-2.7762,0;6.7004,-3.6437,0;6.8854,-2.9612,0;5.6479,-4.8236,0;6.5154,-4.3262,0;6.3304,-5.0086,0;3.9756,-1.1715,0;3.4782,-.304,0;7.8157,2.1832,0;8.3131,1.3157,0;3.8459,-5.8362,0;2.8459,-5.8333,0;1.9837,1.5664,0;1.4863,2.4339,0;4.0858,2.9262,0;6.5781,.3208,0;5.5205,-2.5912,0;5.4508,2.5562,0;5.1505,-3.9561,0;4.3457,.1934,0;5.2132,.6908,0;2.604,2.9976,0;4.5807,1.1927,0;5.5919,-1.1093,0;3.787,-3.0861,0;6.9482,1.6857,0;6.4594,-.6119,0;7.4456,.8182,0;
Duplicates	CHEMBL104695_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104695_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104695_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104695_p7.sdf